PubChemLite - Isodda-5'-[bis(s-pivaloyl-2-thioethyl)]phosphate (C24H38N5O6PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(C[C@H]1C[C@H](CO1)N2C=NC3=C(N=CN=C32)N)OCCSC(=O)C(C)(C)C

InChI

InChI=1S/C24H38N5O6PS2/c1-23(2,3)21(30)37-9-7-34-36(32,35-8-10-38-22(31)24(4,5)6)13-17-11-16(12-33-17)29-15-28-18-19(25)26-14-27-20(18)29/h14-17H,7-13H2,1-6H3,(H2,25,26,27)/t16-,17-/m1/s1

InChIKey

KEVSGZCJNUZIAE-IAGOWNOFSA-N

Compound name

S-[2-[[(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	588.20741	236.0
[M+Na]+	610.18935	238.2
[M-H]-	586.19285	237.2
[M+NH4]+	605.23395	238.2
[M+K]+	626.16329	237.6
[M+H-H2O]+	570.19739	227.5
[M+HCOO]-	632.19833	242.6
[M+CH3COO]-	646.21398	251.9
[M+Na-2H]-	608.17480	233.0
[M]+	587.19958	245.2
[M]-	587.20068	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20741

236.0

[M+Na]+

610.18935

238.2

[M-H]-

586.19285

237.2

[M+NH4]+

605.23395

238.2

[M+K]+

626.16329

237.6

[M+H-H2O]+

570.19739

227.5

[M+HCOO]-

632.19833

242.6

[M+CH3COO]-

646.21398

251.9

[M+Na-2H]-

608.17480

233.0

[M]+

587.19958

245.2

[M]-

587.20068

245.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isodda-5'-[bis(s-pivaloyl-2-thioethyl)]phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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